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java.lang.Objectorg.jmol.adapter.smarter.AtomSetCollectionReader
org.jmol.adapter.readers.more.MopacDataReader
org.jmol.adapter.readers.more.MopacGraphfReader
public class MopacGraphfReader
Reads Mopac 2007 GRAPHF output files
Field Summary | |
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(package private) int |
atomCount
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(package private) int[] |
atomicNumbers
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(package private) float[][] |
invMatrix
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Fields inherited from class org.jmol.adapter.readers.more.MopacDataReader |
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dValues, floatinfo, intinfo, MIN_COEF, moData, nOrbitals, orbitals |
Fields inherited from class org.jmol.adapter.smarter.AtomSetCollectionReader |
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ANGSTROMS_PER_BOHR, applySymmetryToBonds, atomSetCollection, desiredModelNumber, desiredSpaceGroupIndex, doApplySymmetry, filter, getHeader, ignoreFileSymmetryOperators, ignoreFileUnitCell, iHaveDesiredModel, iHaveSymmetryOperators, iHaveUnitCell, latticeCells, line, modelNumber, needToApplySymmetry, next, notionalUnitCell, prevline, primitiveLatticeVectors, ptLine, reader, readerName, spaceGroup |
Constructor Summary | |
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MopacGraphfReader()
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Method Summary | |
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(package private) void |
readAtoms()
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AtomSetCollection |
readAtomSetCollection(java.io.BufferedReader reader)
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private boolean |
readKeywords()
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(package private) void |
readMOs(boolean isBeta)
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(package private) void |
readSlaterBasis()
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Methods inherited from class org.jmol.adapter.readers.more.MopacDataReader |
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addSlater, setMOs, setSlaters |
Methods inherited from class java.lang.Object |
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clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
Field Detail |
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int[] atomicNumbers
int atomCount
float[][] invMatrix
Constructor Detail |
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public MopacGraphfReader()
Method Detail |
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public AtomSetCollection readAtomSetCollection(java.io.BufferedReader reader)
readAtomSetCollection
in class MopacDataReader
void readAtoms() throws java.lang.Exception
java.lang.Exception
void readSlaterBasis() throws java.lang.Exception
java.lang.Exception
void readMOs(boolean isBeta) throws java.lang.Exception
java.lang.Exception
private boolean readKeywords() throws java.lang.Exception
java.lang.Exception
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